ethyl 6-tert-butyl-2-[4-(4-ethylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C27H37NO4S — CID 3627597

About ethyl 6-tert-butyl-2-[4-(4-ethylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 6-tert-butyl-2-[4-(4-ethylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3627597) has the molecular formula C27H37NO4S and a molecular weight of 471.66 g/mol. Its IUPAC name is ethyl 6-tert-butyl-2-[4-(4-ethylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-tert-butyl-2-[4-(4-ethylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 3627597
• Molecular Formula: C27H37NO4S
• Molecular Weight: 471.66 g/mol
• Exact Mass: 471.24
• IUPAC Name: ethyl 6-tert-butyl-2-[4-(4-ethylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CCCOc2ccc(CC)cc2)sc2c1CCC(C(C)(C)C)C2
• InChI: InChI=1S/C27H37NO4S/c1-6-18-10-13-20(14-11-18)32-16-8-9-23(29)28-25-24(26(30)31-7-2)21-15-12-19(27(3,4)5)17-22(21)33-25/h10-11,13-14,19H,6-9,12,15-17H2,1-5H3,(H,28,29)
• InChIKey: ISOQSEPPDMRABT-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.66
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-tert-butyl-2-[4-(4-ethylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 6-tert-butyl-2-[4-(4-ethylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3627597) is ethyl 6-tert-butyl-2-[4-(4-ethylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 6-tert-butyl-2-[4-(4-ethylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 6-tert-butyl-2-[4-(4-ethylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCCOc2ccc(CC)cc2)sc2c1CCC(C(C)(C)C)C2.

What is the InChIKey of ethyl 6-tert-butyl-2-[4-(4-ethylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is ISOQSEPPDMRABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO4S/c1-6-18-10-13-20(14-11-18)32-16-8-9-23(29)28-25-24(26(30)31-7-2)21-15-12-19(27(3,4)5)17-22(21)33-25/h10-11,13-14,19H,6-9,12,15-17H2,1-5H3,(H,28,29).

What are the key properties of ethyl 6-tert-butyl-2-[4-(4-ethylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 6-tert-butyl-2-[4-(4-ethylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 471.66 g/mol, XLogP of 6.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-tert-butyl-2-[4-(4-ethylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3627597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).